Reciprocal Lattice As Fourier Transformation

1
ECE 407 Spring 2009 Farhan Rana Cornell University

Handout 5
The Reciprocal Lattice
In this lecture you will learn:
Fourier transforms of lattices
The reciprocal lattice
Brillouin Zones
X-ray diffraction
Fourier transforms of lattice periodic functions
Fourier Transform (FT) of a 1D Lattice
Consider a 1D Bravais lattice:
x a a
1
=
Now consider a function consisting of a lattice of delta functions in which a delta

function is placed at each lattice point:
x a a
1
=
x
( ) ( ) =

= n
a n x x f o
( ) ( ) |
.
|
\
|
= =
} =

=
= m
x
n
a n k i x k i
n
x
a
m k
a
e e a n x dx k f
x x
t
o
t
o
2 2
The FT of this function is (as you found in your homework):
( ) x f
The FT of a train of delta functions is also a train of delta functions in k-space
2
Reciprocal Lattice as FT of a 1D Lattice
x a a
1
=
x
( ) x f
FT is:
x
a
b
2
1
t
=
x
k
( )
x
k f
a
t 2
1
The reciprocal lattice is defined by the position of the delta-functions in the FT of
the actual lattice (also called the direct lattice)
x a a
1
=
x
a
b
2
1
t
=
Direct lattice (or the actual lattice):

Reciprocal lattice:
x
x
k
Reciprocal Lattice of a 1D Lattice
For the 1D Bravais lattice,
x a a
1
=
The position vector of any lattice point is given by:

1
a n R
n

=
n
R
x a a
1
=
x
( ) ( ) =

= n
n
R x x f

o
( ) x f
( ) ( ) =
} =

=
= n
R k i x k i
n
n x
n x
e e R x dx k f

.
o The FT of this function is:
The reciprocal lattice in k-space is defined by the set of all points for which the k-
vector satisfies,
1
.
=
n
R k i
e

for ALL of the direct lattice
n
R
For the points in k-space belonging to the reciprocal lattice the summation
becomes very large!
= n
R k i
n
e

.
3
For the 1D Bravais lattice,
x a a
1
=
The position vector of any lattice point is given by:

1
a n R
n

= n
R
For to satisfy , it must be that for all : 1

.
=
n
R k i
e

k
n
R
where m is any integer

Therefore, the reciprocal lattice is:
vector satisfies,
1
.
=
n
R k i
e

for ALL of the direct lattice
n
R
{ }
{ }
a
m k
na k
R k
x
x
n
t
t
t
2
integer 2
integer 2 .
=
=
=

x
a
b
2
1
t
=
x
k
Consider the 2D rectangular Bravais lattice:
x a a
1
=
y c a
2
=
If we place a 2D delta function at each lattice

point we get the function:
( ) ( ) ( ) =

=
= n m
c m y a n x y x f o o ,
The above notation is too cumbersome, so we write it in a simpler way as:
( ) ( ) =
j
j
R r r f

2
o
The summation over j is over all the lattice points
A 2D delta function has the property:
( ) ( ) ( )
o o
r g r g r r r d

=
}

2 2
o
and it is just a product of two 1D delta functions corresponding to the x and y
components of the vectors in its arguments:
Now we Fourier transform the function : ( ) r f

( ) ( ) ( )
( )
|
.
|
\
|
|
.
|
\
|
= =
} =
}
=

c
m k
a
n k
ac
e
e R r r d e r f r d k f
y
n m
x
j
R k i
r k i
j
j
r k i
j
t
o
t
o
t
o
2 2 2

2
.
. 2 2 . 2

x
y
( ) ( ) ( ) y r y x r x r r
o o o
. .
2

= o o o
4
( )
( )
|
.
|
\
|
|
.
|
\
|
= =

=
c
m k
a
n k
ac
e k f
y
n m
x
j
R k i
j
t
o
t
o
t 2 2 2
2
.

x a a
1
=
y c a
2
=
x
a
b
2
1
t
=
x
y
x
k
y
k
y
c
b
2
2
t
=
Direct lattice
Reciprocal lattice
Note also that the reciprocal lattice in k-space is defined by the set of all points for
which the k-vector satisfies,
1
.
=
j
R k i
e

for all of the direct lattice
j
R
Reciprocal lattice as the FT of the direct lattice or as set of all points in k-space
for which for all , are equivalent statements ( ) 1 . exp =
j
R k i

j
R

x a a
1
=
y c a
2
=
x
a
b
2
1
t
=
x
y
x
k
y
k
y
c
b
2
2
t
=
Direct lattice
Reciprocal lattice
The reciprocal lattice of a Bravais lattice is always a Bravais lattice and has its own
primitive lattice vectors, for example, and in the above figure
The position vector of any point in the reciprocal lattice can be expressed in
terms of the primitive lattice vectors:
1
b
2
b
2 1
b m b n G

+ =
For m and n integers
So we can write the FT in a better way as:
( )
( ) ( )
( )
O
=
|
.
|
\
|
|
.
|
\
|
=

=
= j
j y
n m
x
G k
c
m k
a
n k
ac
k f

2
2
2 2
2 2 2 2
o
t t
o
t
o
t
where O
2
= ac is the area of the direct lattice primitive cell
5
a
d
c
1
a
2
a
3
a
Consider a orthorhombic direct lattice:

3 2 1
a p a m a n R

+ + = where n, m, and p are integers

( ) ( ) =
j
j
R r r f

3
o
Then the corresponding delta-function lattice is:
A 3D delta function has the property:
( ) ( ) ( )
o o
r g r g r r r d

=
}

3 3
o
vector satisfies: for all of the direct lattice. The above relation
will hold if equals :
( ) 1 . exp =
j
R k i

j
R
3 2 1
b p b m b n G

+ + = x
a
b
2
1
t
=
y
c
b
2
2
t
=
z
d
b
2
3
t
=
and
G
Finally, the FT of the direct lattice is:

( ) ( ) ( )
( )
( )
( )
( )
O
= = =
} =
}
=

j
j
j
j
j
R k i
r k i
j
j
r k i
G k G k
acd
e
j

3
3
3
3
3
.
. 3 3 . 3
2 2
o
t
o
t
o
1
b
2
b
3
b

Direct Lattice Vectors and Reciprocal Lattice Vectors
x a a
1
=
y c a
2
=
x
a
b
2
1
t
=
x
y
x
k
y
k
y
c
b
2
2
t
=
Direct lattice
Reciprocal lattice
2 1
a m a n R

+ =
2 1
b m b n G

+ =
Remember that the reciprocal lattice in k-space is defined by the set of all points for
which the k-vector satisfies,
1
.
=
R k i
e

So for all direct lattice vectors and all reciprocal lattice vectors we must have:
R
1
.
=
R G i
e

G
6
Reciprocal Lattice of General Lattices in 1D, 2D, 3D
More often that not, the direct lattice primitive vectors, , are not
orthogonal
3 2 1
and , , a a a

Question: How does one find the reciprocal lattice vectors in the general case?
ID lattice:
If the direct lattice primitive vector is:
and length of primitive cell is: O
1
= a
Then the reciprocal lattice primitive vector is:
x a a
1
=
x
a
b
2
1
t
=
( ) ( ) =
j
j
R r r f

o
( ) ( )
O
=
j
j
G k k f

o
t
1
2
2D lattice:
If the direct lattice is in the x-y plane and the primitive vectors are:
and area of primitive cell is:
Then the reciprocal lattice primitive vectors are:
2
1
2
2
2
1
2

2
O
=
O
=
a z
b
z a
b

t t
( ) ( ) =
j
j
R r r f

2
o ( )
( )
( )
O
=
j
j
G k k f

2
2
2
2
o
t
2 1
and a a

2 1 2
a a

= O
Note:
t 2 .
1 1
= b a

Note:
jk k j
b a o t 2 . =
1
.
=
m p
R G i
e

1
.
=
m p
R G i
e

and
Reciprocal Lattice of General Lattices in 1D, 2D, 3D
3D lattice:
If the direct lattice primitive vectors are:
and volume of primitive cell is:
Then the reciprocal lattice primitive vectors are:
3
2 1
3
3
1 3
2
3
3 2
1
2 2
2
O
=
O
=
O
=
a a
b
a a
b
a a
b

t t t
( ) ( ) =
j
j
R r r f

3
o ( )
( )
( )
O
=
j
j
G k k f

3
3
3
2
o
t
( )
3 2 1 3
. a a a

= O
3 2 1
and , , a a a

Note:
jk k j
b a o t 2 . =
Example 2D lattice:
b
x b a
1
=
y
b
x
b
a
2
2
2
+ =
2
2
2 1 2
b
a a = = O

b
( )
y
b
b
y x
b
b
4

2
2
1
t
t
=
+ =
b t 4
b t 4
1
a
2
a
1
b
2
b
1
.
=
m p
R G i
e

7
The Brillouin Zone
The Wigner-Seitz primitive cell of the reciprocal lattice centered at the origin is
called the Brillouin zone (or the first Brillouin zone or FBZ)
x a a
1
=
x
a
b
2
1
t
=
1D direct lattice:
Reciprocal lattice:
x
x
k
Wigner-Seitz primitive cell
First Brillouin zone
2D lattice:
x a a
1
=
y c a
2
=
x
y
Direct lattice
Wigner-Seitz
primitive cell
x
a
b
2
1
t
=
x
k
y
k
y
c
b
2
2
t
=
Reciprocal lattice
First Brillouin zone
The Brillouin Zone
2D lattice:
Direct lattice Reciprocal lattice
Wigner-Seitz
primitive cell First Brillouin zone
b
y
b
x
b
a
2
2
2
=
2
2
2 1 2
b
a a = = O

b
( )
( ) y x
b
b
y x
b
b

2

2
2
1
+ =
=
t
t
b t 4
b t 4
1
a
2
a
1
b
2
b
y
b
x
b
a
2
2
1
+ =
Volume/Area/Length of the first Brillouin zone:

The volume (3D), area (2D), length (1D) of the first Brillouin zone is given in the
same way as the corresponding expressions for the primitive cell of a direct lattice:
2 1 2
b b

= H
( )
3 2 1 3
. b b b

= H
1 1
b
= H 1D
2D
3D
Note that in all dimensions (d) the following
relationship holds between the volumes, areas,
lengths of the direct and reciprocal lattice
primitive cells:
( )
d
d
d
O
= H
t 2
8
Direct Lattice Planes and Reciprocal Lattice Vectors
There is an intimate relationship between reciprocal lattice vectors and planes of
points in the direct lattice captured by this theorem and its converse
Theorem:
If there is a family of parallel lattice
planes separated by distance d and
is a unit vector normal to the planes
then the vector given by,
is a reciprocal lattice vector and so is:
Converse:
If is any reciprocal lattice vector,
and is the reciprocal lattice vector
of the smallest magnitude parallel to ,
then there exist a family of lattice planes
perpendicular to and , and
separated by distance d where:
n
n
d
G
2t
=
1
G
1
G
G
d
t 2
=
1
G
d
d
G
3D lattice
2D lattice
G
d
{ integer
2
= m n
d
m
t
Example: Direct Lattice Planes and Reciprocal Lattice Vectors
x a a
1
=
y c a
2
=
x
a
b
2
1
t
=
x
y
x
k
y
k
y
c
b
2
2
t
=
Direct lattice
Reciprocal lattice
|
.
|
\
|
+ = + =
c
y
a
x
b b G

2
2 1
t

Consider:
There must be a family of lattice planes normal to and separated by: G
2 2
2
c a
ac
G
+
=
t
|
.
|
\
|
+ = + =
c
y
a
x
b b G
2
2 2
2 1
t

Now consider:
There must be a family of lattice planes normal to and separated by: G
2 2
4
2
c a
ac
G
+
=
t
9
The BCC Direct Lattice
a
a
a
a
x
y
z
Direct lattice: BCC Reciprocal lattice: FCC
a t 4
a t 4
a t 4
The direct and the reciprocal lattices are not necessarily always the same!
The FCC Direct Lattice
a
a
a
x
y
z
Direct lattice: FCC
Reciprocal lattice: BCC
a t 4
a t 4
a t 4
First Brillouin zone of
the BCC reciprocal
lattice for an FCC direct
lattice
10
The Reciprocal Lattice and FTs of Periodic Functions
The relationship between delta-functions on a d dimensional lattice and its Fourier
transform is:
( ) ( ) =
j
j
d
R r r f

o ( )
( )
( )
O
=
j
j
d
d
d
G k k f

o
t 2
Supper is a periodic function with the periodicity of the direct lattice then
by definition:
( ) r W

( ) ( ) r W R r W
j

= +
j
R
One can always write a periodic function as a convolution of its value in the
primitive cell and a lattice of delta functions, as shown for 1D below:
x
2 a 2 a
a
2 a
2 a x
a
( ) x W
( ) x W
O
x
2 a 2 a
a
2 a
2 a x
a
( ) x W
( ) x W
O
Mathematically:
( ) ( ) ( ) =

=
O
n
a n x x W x W o
And more generally in d dimensions for a lattice periodic function we have: ( ) r W

( ) ( ) ( ) =
O
j
j
d
R r r W r W

o
Value of the function
in one primitive cell
Lattice of delta
functions
11
( ) ( ) ( ) =
O
j
j
d
R r r W r W

o
For a periodic function we have:
Its FT is now easy given that we know the FT of a lattice of delta functions:
( ) ( ) =
j
j
d
R r r f

o ( )
( )
( )
O
=
j
j
d
d
d
G k k f

o
t 2
We get:
( ) ( )
( )
( )
( )
( ) ( )
O
=
O
=
O O
j
j j
d
d
d
j
j
d
d
d
G W G k G k k W k W

o
t
o
t 2 2
The FT looks like reciprocal
lattice of delta-functions with
unequal weights
If we now take the inverse FT we get:
( )
( )
( )
( )
( )
( ) ( )
( )
r G i
j d
j
j
r k i
j j
d
d
d
d
d
r k i
d
d
j
e
G W
e G W G k
k d
e k W
k d
r W
.
. .

2
2 2
O
=

O
}
=
}
=
O
O
o
t
t t
A lattice periodic function can always
be written as a Fourier series that only
has wavevectors belonging to the
reciprocal lattice
The Reciprocal Lattice and X-Ray Diffraction
X-ray diffraction is the most commonly used method to study crystal structures
In this scheme, X-rays of wavevector are sent into a crystal, and the scattered
X-rays in the direction of a different wavevector, say , are measured
k
' k
' k
If the position dependent dielectric constant of the medium is

given by then the diffraction theory tells us that the
amplitude of the scattered X-rays in the direction of is
proportional to the integral:
' k
( ) r
c
( ) ( )
r k i r k i
e r e r d k k S

. . ' 3
'
}

c
For X-ray frequencies, the dielectric constant is a periodic
function with the periodicity of the lattice. Therefore, one can
write:
( ) ( )
r G i
j
j
j
e G r

.
= c c
Plug this into the integral above to get: ( ) ( ) ( ) ( ) ' 2 '
3
k G k G k k S
j
j
j

+ o t c
X-rays will scatter in only those directions for which:
G k k

+ = ' where is some reciprocal lattice vector G
G k k

= ' Because is also a reciprocal vector
whenever is a reciprocal vector
G
Or:
12
k
' k
X-rays will scatter in only those directions for which:

G k k

= '
Also, the frequency of the incident and diffracted X-rays is the
same so:
k k
c k c k

=
=
=
'
'
' e e
(1)
(1) gives: G k G k k

. 2 '
2 2 2
+ =
2
.
. 2
. 2 '
2
2 2 2
2 2 2
G
G k
G k G k k
G k G k k

=
+ =
+ =
Condition for X-ray diffraction
k
' k
2
.
2
G
G k

=
The condition,
is called the Bragg condition for diffraction
Incident X-rays will diffract efficiently provided the incident
wavevector satisfies the Bragg condition for some
reciprocal lattice vector G
A graphical way to see the Bragg condition is that the incident wavevector lies on a
plane in k-space (called the Bragg plane) that is the perpendicular bisector of some
reciprocal lattice vector G
G k k

= '
Bragg plane
k-space
G
G k k

+ = '
Bragg plane
k-space
13
G
d
u
u ( )
( )
2
.
2
2
1
cos
2 2
cos 2
2
2
G
G k
d
m
d
m
m d

=
|
.
|
\
|
= |
.
|
\
|
=
t
u
t
t
u
u
Real space
k
' k
2
.
2
G
G k

=
The condition,
can also be interpreted the following way:
Incident X-rays will diffract efficiently when the reflected
waves from successive atomic planes add in phase
**Recall that there are always a family of lattice planes in
real space perpendicular to any reciprocal lattice vector
k
n
d
m G
2t
=
Condition for in-phase reflection from

successive lattice planes:
Bragg Planes
2D square
reciprocal lattice
Corresponding to every reciprocal
lattice vector there is a Bragg plane in
k-space that is a perpendicular
bisector of that reciprocal lattice
vector
Lets draw few of the Bragg planes for
the square 2D reciprocal lattice
corresponding to the reciprocal lattice
vectors of the smallest magnitude
1D square reciprocal lattice
14
Bragg Planes and Higher Order Brillouin Zones
2D square
reciprocal lattice
Bragg planes are shown for the
square 2D reciprocal lattice
corresponding to the reciprocal lattice
vectors of the smallest magnitude
1
st
BZ 2
nd
BZ 3
rd
BZ
Higher Order Brillouin Zones
The nth BZ can be defined as the region
in k-space that is not in the (n-1)th BZ
and can be reached from the origin by
crossing at the minimum (n-1) Bragg
planes
The length (1D), area (2D), volume (3D)
of BZ of any order is the same
1D square reciprocal lattice
1
2
2
2
2
3
3
3 3
3
3
3
3
1 2 2 3 3
Appendix: Proof of the General Lattice FT Relation in 3D
( ) ( ) =
j
j
R r r f

3
o ( )
( )
( )
O
=
j
j
G k k f

3
3
3
2
o
t
This appendix gives proof of the FT relation:
for the general case when the direct lattice primitive vectors are not orthogonal
3
2 1
3
3
1 3
2
3
3 2
1
2 2
2
O
=
O
=
O
=
a a
b
a a
b
a a
b

t t t
jk k j
b a o t 2 . =
Let:
3 3 2 2 1 1
a n a n a n R

+ + =
Define the reciprocal lattice primitive vectors as:
Note:
( ) ( ) ( )
=
} =
}
=

j
R k i
r k i
j
j
r k i
j
e

.
. 3 3 . 3

o
Now we take FT:
15
Appendix: Proof
One can expand in any suitable basis. Instead of choosing the usual basis:
I choose the basis defined by the reciprocal lattice primitive vectors:
k
z k y k x k k
z y x
+ + =
3 3 2 2 1 1
b k b k b k k

+ + =
( )
( )
( ) ( ) ( ) =
= =
+ +
3 2 1
3 2 1
3 3 2 2 1 1
3 3 2 2 1 1
.
.

m m m
n n n
a n a n a n k i
j
R k i
m k m k m k
e e k f
j
o o o

Given that:
I get:
jk k j
b a o t 2 . =
( ) ( ) ( ) ( ) G k m k m k m k

3
3 3 2 2 1 1
o o o o
Now:
3 3 2 2 1 1
b m b m b m G

+ + =
where:
But we dont know the exact weight of the delta function
( ) G k

3
o
Appendix: Proof
z k y k x k k
z y x
+ + =
3 3 2 2 1 1
b k b k b k k

+ + = Since: and
This implies:
(
(
(
(
(
(
=
(
(
(
3
2
1
3 3 3
2 2 2
3 2 1
k
k
k
b b b
b b b
b b b
k
k
k
z y x
z y x
x x x
z
y
x
Any integral over k-space in the form:
can be converted into an integral in the form:
} } }

3 2 1
dk dk dk
} } }

z y x
dk dk dk
by the Jacobian of the transformation:
( )
( )
} } }
c
c
} } }

3 2 1
3 2 1
, ,
, ,
dk dk dk
k k k
k k k
dk dk dk
z y x
z y x
(1)
Therefore:
( ) ( ) ( )
( )
( )
( ) G k
k k k
k k k
m k m k m k
z y x

c
c
=
3
3 2 1
3 3 2 2 1 1
, ,
, ,
o o o o
16
Appendix: Proof
From (1) on previous slide:
( )
( )
( )
( )
3
3
3 3 2 1
3 2 1
2
.
, ,
, ,
O
= H = =
c
c
t
b b b
k k k
k k k
z y x

Therefore:
( ) ( ) ( ) ( )
( )
( )
O
=
= =

j
j
m m m j
R k i
G k
m k m k m k e k f
j

3
3
3
3 3 2 2 1 1
.
2

3 2 1
o
t
o o o

Reciprocal Lattice As Fourier Transformation

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Reciprocal Lattice As Fourier Transformation

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1

ECE 407 Spring 2009 Farhan Rana Cornell University

Now consider a function consisting of a lattice of delta functions in which a delta

Direct lattice (or the actual lattice):

The position vector of any lattice point is given by:

The position vector of any lattice point is given by:

For to satisfy , it must be that for all : 1

where m is any integer

If we place a 2D delta function at each lattice

ECE 407 Spring 2009 Farhan Rana Cornell University

Consider a orthorhombic direct lattice:

+ + = where n, m, and p are integers

Finally, the FT of the direct lattice is:

ECE 407 Spring 2009 Farhan Rana Cornell University

Volume/Area/Length of the first Brillouin zone:

If the position dependent dielectric constant of the medium is

X-rays will scatter in only those directions for which:

Condition for in-phase reflection from

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